N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)spiro[2.3]hexane-1-carboxamide

• ChemBase ID: 410709
• Molecular Formular: C16H24N4O3S
• Molecular Mass: 352.45176
• Monoisotopic Mass: 352.15691165
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)C2C3(C2)CCC3)CCC1)C
• Canonical SMILES: O=C(C1CC21CCC2)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C16H24N4O3S/c1-24(22,23)19-6-3-7-20-13(11-19)8-12(18-20)10-17-15(21)14-9-16(14)4-2-5-16/h8,14H,2-7,9-11H2,1H3,(H,17,21)
• InChIKey: YALQOCMPAOWPIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)spiro[2.3]hexane-1-carboxamide
• IUPAC Traditional name: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)spiro[2.3]hexane-1-carboxamide
• Synonyms: N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}spiro[2.3]hexane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.779874
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.75336444
• LogD (pH = 7.4): -0.75333667
• Log P: -0.75333613
• Molar Refractivity: 100.7669 cm^3
• Polarizability: 35.476326 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.41
• LOG S: -2.73
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 3